1-{3-[(ethylsulfanyl)methyl]benzoyl}-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 96615
• Molecular Formular: C20H22F3N3OS
• Molecular Mass: 409.4683896
• Monoisotopic Mass: 409.143568
• SMILES: N1(c2ncccc2C(F)(F)F)CCN(C(=O)c2cccc(c2)CSCC)CC1
• Canonical SMILES: CCSCc1cccc(c1)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3OS/c1-2-28-14-15-5-3-6-16(13-15)19(27)26-11-9-25(10-12-26)18-17(20(21,22)23)7-4-8-24-18/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: FSXLXSZQFGBYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(ethylsulfanyl)methyl]benzoyl}-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-{3-[(ethylsulfanyl)methyl]benzoyl}-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: {3-[(ethylthio)methyl]phenyl}{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}methanone

Database IDs

• MDL Number: MFCD01764868
• PubChem SID: 162083264
• PubChem CID: 2781803

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1143727
• LogD (pH = 7.4): 4.383252
• Log P: 4.3881702
• Molar Refractivity: 107.902 cm^3
• Polarizability: 39.24732 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true